Effect of London Dispersion Interaction on the Atomic Structure and Elastic Properties of Energetic Molecule Crystals

被引：0
|
作者：
Li Y.-W. [1 ]
Fan X.-J. [1 ]
Wei W. [1 ]
Han X.-H. [1 ]
He C.-L. [1 ]
Hu T. [2 ]
Shao Z.-Q. [1 ]
Chen P. [1 ]
机构：
[1] School of Materials Science and Engineering, Beijing Institute of Technology, Beijing
[2] School of Materials Science and Engineering, Shanghai University, Shanghai
来源：
Huozhayao Xuebao/Chinese Journal of Explosives and Propellants | 2023年 / 46卷 / 05期
关键词：
density functional theory; dispersion energy; energetic molecule crystals; intermolecular interaction; London dispersion interaction; quantum chemistry;
D O I：
10.14077/j.issn.1007-7812.202302014
中图分类号：
学科分类号：
摘要：
The non-covalent interactions and elastic tensors of hexanitrohexazaza-isowurtzitane (γ-CL-20), triamino-trinitro-benzene (TATB) and cyclotetramethylene tetranitramine (HMX) were calculated based on density functional theory (DFT) by adjusting different dispersion correction methods. The effect of dispersion correction interactions on the elastic tensor of HMX was investigated. The results show that the intermolecular London dispersion interaction is higher than the other intermolecular interaction for all crystals, dominating the tight stacking and structural stability. The planar hydrogen bonds in TATB molecules result in significant anisotropy in the structure, which results in significant anisotropy in the elastic tensor, while both γ-CL-20 and HMX show relatively minor anisotropic features. The removal of the dispersion correction leads to a significant reduction of elastic constants (more than 65% ) for HMX, proving that the dispersion correction makes a significant contribution to the elastic tensor of crystals when there is no hydrogen bonds in energetic molecules. The relative size of the elastic constants can qualitatively reflect the relative level of molecular sensitivity. The theoretical and experimental values of the elastic constants of energetic molecule crystals are basically consistent, which is important for the understanding of the relationship between the structure and mechanical properties of energetic materials. © 2023 China Ordnance Industry Corporation. All rights reserved.
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页码：399 / 410
页数：11
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